CID 15579854

1-methyl-3-oxocyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C6H8O3
SMILES
CC1(CC(=O)C1)C(=O)O
InChI
InChI=1S/C6H8O3/c1-6(5(8)9)2-4(7)3-6/h2-3H2,1H3,(H,8,9)
InChIKey
GURNKGAMQJTVCQ-UHFFFAOYSA-N
Compound name
1-methyl-3-oxocyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

128.04735 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.05463 122.9
[M+Na]+ 151.03657 129.8
[M-H]- 127.04007 125.8
[M+NH4]+ 146.08117 139.7
[M+K]+ 167.01051 132.4
[M+H-H2O]+ 111.04461 114.9
[M+HCOO]- 173.04555 143.5
[M+CH3COO]- 187.06120 171.9
[M+Na-2H]- 149.02202 128.4
[M]+ 128.04680 131.0
[M]- 128.04790 131.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe